3-{1-[3-(dimethylamino)benzoyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 619375
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCc1cnccc1)c1cc(N(C)C)ccc1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C23H30N4O2/c1-26(2)21-7-3-6-20(15-21)23(29)27-13-10-18(11-14-27)8-9-22(28)25-17-19-5-4-12-24-16-19/h3-7,12,15-16,18H,8-11,13-14,17H2,1-2H3,(H,25,28)
• InChIKey: ZEXREYCFUNSVLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(dimethylamino)benzoyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-{1-[3-(dimethylamino)benzoyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-{1-[3-(dimethylamino)benzoyl]-4-piperidinyl}-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.206542
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9292552
• LogD (pH = 7.4): 2.0079906
• Log P: 2.009097
• 摩尔折射率: 116.091 cm^3
• 极化性: 43.727425 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.55
• LOG S: -5.17
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6